1TE4

Solution structure of MTH187. Ontario Centre for Structural Proteomics target MTH0187_1_111; Northeast Structural Genomics Target TT740

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	15N-TOCSY-HSQC	0.47 mM MTH187 U-15N, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
2	15N-NOESY-HSQC	0.47 mM MTH187 U-15N, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
3	CBCA(CO)NH	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
4	HNCACB	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
5	HNCO	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
6	HCCH-TOCSY	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
7	HN(CA)CO	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
8	HCA(CO)N	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
9	HN(CO)CA	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
10	CC(CO)NH	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2
11	HCACO	0.47 mM MTH187 U-15N,13c, 25 mM potassium phosphate, 22 mM CHAPS, 10 mM NaCl, 0.5 mM DSS, 90% H2O, 10% D2O	90% H2O/10% D2O	0.06	6.2	101.3 KPA	321.2

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Varian	INOVA	500
2	Varian	INOVA	600
3	Varian	INOVA	800

NMR Refinement
Method	Details	Software
simulated annealing	the structures are based on a total of 2546 constraints: 2363 NOE-derived distance restraints, 47 from coupling constants, 127 dihedral angle restraints and 9 distance restraints from hydrogen bonds	ARIA

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	100
Conformers Submitted Total Number	40
Representative Model	1 (closest to the average)

Additional NMR Experimental Information
Details	15N-TOCSY-HSQC acquired at 500MHz, mix=100ms; 15N-NOESY-HSQC acquired at 800MHz, mix=100ms; others acquired at 600MHz

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	structure solution	ARIA	1.2
2	structure solution	CNS	1.1
3	refinement	CNS	1.1

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.